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A fundamental question in the study of chemical reactions is how reactions proceed at a collision energy close to absolute zero. This question is no longer hypothetical: quantum degenerate gases of atoms and molecules can now be created at…
In order to extract the precise physical information encoded in the gravitational and electromagnetic signals from powerful neutron-star merger events, we need to include as much of the relevant physics as possible in our numerical…
Stimulated by the recent observation of {\pi}-{\pi} interactions between C60 and corannulene subunits in a molecular tweezer arrangement (J. Am. Chem. Soc. 2007, 129, 3842), a density functional theory study was performed to analyze the…
Coherent grazing-incidence small-angle X-ray scattering is used to investigate the average kinetics and the fluctuation dynamics during self-organized nanopatterning of silicon by Ar$^+$ bombardment at 65$^{\circ}$ polar angle. At early…
A recombination reaction model for high-temperature chemical kinetics is derived from ab initio simulations data. A kinetic recombination rate model is derived using a recently developed ab initio state-specific dissociation model and the…
This computational study introduces a theoretical framework for practical, electrochemical fuel generation displaying exponential product yields as functions of time. Exponential reaction scaling is simulated through an autocatalytic cycle…
There is a growing interest on novel energetic materials called Nanoenergetic Gas-Generators (NGGs) which are potential alternatives to traditional energetic materials including pyrotechnics, propellants, primers and solid rocket fuels.…
Spontaneous decay process of an excited atom placed inside or outside (near the surface) a carbon nanotube is analyzed. Calculations have been performed for various achiral nanotubes. The effect of the nanotube surface has been demonstrated…
The reaction N(4S) + NO -> O(3P) + N2 plays a pivotal role in the conversion of atomic to molecular nitrogen in dense interstellar clouds and in the atmosphere. Here we report a joint experimental and computational investigation of the N +…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
The Scintillating Bubble Chamber collaboration is searching for Weakly Interacting Massive Particles using a novel bubble chamber with intended thresholds as low as 100eV. Existing molecular dynamics simulations of bubble formation in…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
Microdischarges formed in bubbles immersed in liquids are of interest for materials synthesis and chemical conversion applications in the frame of plasma-driven electrochemistry. A key challenge associated with controlling such processes is…
Core-collapse supernova explosions are driven by a central engine that converts a small fraction of the gravitational binding energy released during core collapse to outgoing kinetic energy. The suspected mode for this energy conversion is…
Context: The M16 nebula is a relatively nearby Hii region, powered by O stars from the open cluster NGC 6611, which borders to a Giant Molecular Cloud. Radiation from these hot stars has sculpted columns of dense obscuring material on a few…
Fusion dynamics and the onset of quasi-fission in reactions, leading to production of superheavy nuclei are investigated using the constrained molecular dynamics model. Constraints on the parameters of the nuclear equation of state are…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
In order to improve our understanding of the kinetics of the cometary coma, theoretical studies of the major reactive collisions in these environments are needed. Deep in the collisional coma, inelastic collisions between thermal electrons…
A basic model for the formation of non-equilibrium rotational energy distributions is described for reactive, homo-polar diatomic molecules and ions in the interstellar medium. Kinetic models were constructed to calculate the rotational…
39 detailed mechanisms for combustion of hydrogen, carbon monoxide and methanol are investigated using ReactionKinetics, a Mathematica based package. The obtained results in most cases do not depend on the choice of reaction rate…